2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

C21H23FN6O3 — CID 69093475

IUPAC2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2C)cc1F
InChIInChI=1S/C21H23FN6O3/c1-14-10-23-21(26-20(14)15-3-4-18(30-2)17(22)9-15)25-16-11-24-28(12-16)13-19(29)27-5-7-31-8-6-27/h3-4,9-12H,5-8,13H2,1-2H3,(H,23,25,26)
InChIKeyOKGCWEMBCLECIH-UHFFFAOYSA-N
MW426.45 g/mol
LogP2.40
Rot. Bonds6

About 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone

2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (PubChem CID 69093475) has the molecular formula C21H23FN6O3 and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.

Molecular Properties

Compound Name2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
PubChem CID69093475
Molecular FormulaC21H23FN6O3
Molecular Weight426.45 g/mol
Exact Mass426.18
IUPAC Name2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone
SMILESCOc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2C)cc1F
InChIInChI=1S/C21H23FN6O3/c1-14-10-23-21(26-20(14)15-3-4-18(30-2)17(22)9-15)25-16-11-24-28(12-16)13-19(29)27-5-7-31-8-6-27/h3-4,9-12H,5-8,13H2,1-2H3,(H,23,25,26)
InChIKeyOKGCWEMBCLECIH-UHFFFAOYSA-N
XLogP2.40
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone (CID 69093475) is 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is COc1ccc(-c2nc(Nc3cnn(CC(=O)N4CCOCC4)c3)ncc2C)cc1F.
What is the InChIKey of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
The InChIKey is OKGCWEMBCLECIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O3/c1-14-10-23-21(26-20(14)15-3-4-18(30-2)17(22)9-15)25-16-11-24-28(12-16)13-19(29)27-5-7-31-8-6-27/h3-4,9-12H,5-8,13H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone?
2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone has a molecular weight of 426.45 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-fluoro-4-methoxyphenyl)-5-methylpyrimidin-2-yl]amino]pyrazol-1-yl]-1-morpholin-4-ylethanone is sourced from PubChem (CID 69093475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).